Compound Detail
CHEMBL322162
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COc1cc(OC(c2ccccc2)c2ccccc2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL322162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGDLXBCMFSBIRQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
6.63
ALogP
5
HBA
0
HBD
68.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 1800.0 | nM | 5.75 | Binding affinity against cloned human oxytocin receptor from human embryonic kid... | 9873680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873680 | 10.1016/s0960-894x(98)00568-x | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine